Effect Of Structure And Hydration Level On Water Diffusion In Chitosan Membranes

Bioprotonic devices show promise for medicinal/therapeutic treatments because of their ability to deliver a controlled flow of small molecules and ions to living organisms. These devices rely on biocompatible, conductive polymer membranes to facilitate molecular/ionic transport. Herein, ab initio molecular dynamics simulations are used to probe the effects structure and hydration level on water diffusion in chitosan-based polymer membranes. The diffusion coefficient of water is shown to be highest in membranes with low overall densities and weak non-covalent interactions. Insight from these results may aid in optimizing the molecular/ionic transport properties of polymer membranes for bioprotonic applications.